[6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone

C21H32N4O2 — CID 135105461

IUPAC[6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESCN1CCC[C@]2(CO)CCN(c3ccc(C(=O)N4CCCCC4)cn3)C[C@@H]12
InChIInChI=1S/C21H32N4O2/c1-23-10-5-8-21(16-26)9-13-25(15-18(21)23)19-7-6-17(14-22-19)20(27)24-11-3-2-4-12-24/h6-7,14,18,26H,2-5,8-13,15-16H2,1H3/t18-,21-/m1/s1
InChIKeyVVXIVXLMAPSZMM-WIYYLYMNSA-N
MW372.51 g/mol
LogP1.99
Rot. Bonds3

About [6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone

[6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone (PubChem CID 135105461) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is [6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone
PubChem CID135105461
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name[6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESCN1CCC[C@]2(CO)CCN(c3ccc(C(=O)N4CCCCC4)cn3)C[C@@H]12
InChIInChI=1S/C21H32N4O2/c1-23-10-5-8-21(16-26)9-13-25(15-18(21)23)19-7-6-17(14-22-19)20(27)24-11-3-2-4-12-24/h6-7,14,18,26H,2-5,8-13,15-16H2,1H3/t18-,21-/m1/s1
InChIKeyVVXIVXLMAPSZMM-WIYYLYMNSA-N
XLogP1.99
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

(4aS,8aS)-1-methyl-7-[5-(piperidine-1-carbonyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135112295
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(4-methylphenyl)methanone
CID 135099408
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 135098550
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-4-pyridinyl)methanone
CID 135103232
1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 102554636
1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 56744128
piperidin-1-yl-[6-[2-(trifluoromethyl)morpholin-4-yl]-3-pyridinyl]methanone
CID 70776837
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 135090690
1-[4-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]phenyl]pyrrolidin-2-one
CID 135095313
[(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135090967
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(3-methyl-4-morpholin-4-ylphenyl)methanone
CID 135105249
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,4,5-trimethylphenyl)methanone
CID 135091900

Frequently Asked Questions

What is the IUPAC name of [6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The IUPAC name of [6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone (CID 135105461) is [6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone is CN1CCC[C@]2(CO)CCN(c3ccc(C(=O)N4CCCCC4)cn3)C[C@@H]12.
What is the InChIKey of [6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The InChIKey is VVXIVXLMAPSZMM-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-23-10-5-8-21(16-26)9-13-25(15-18(21)23)19-7-6-17(14-22-19)20(27)24-11-3-2-4-12-24/h6-7,14,18,26H,2-5,8-13,15-16H2,1H3/t18-,21-/m1/s1.
What are the key properties of [6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
[6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone has a molecular weight of 372.51 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-pyridinyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 135105461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).